摘要
In order to develop a sensor for the detection of toxic H_2S molecule,the interactions of C–NT and CSi–NT with H_2S molecule were investigated by density functional theory calculations. The effects of F functionalization and water on the adsorption of H_2S gas on C–NT and CSi–NT surfaces were investigated. The studied nanotubes can interact with the H_2S molecule effectively and so adsorptions of H_2S on studied nanotubes are exothermic and possible from the energetic viewpoint. Replacing the C atoms of C–NT with Si atoms may be a good strategy for improving the sensitivity of C–NT towards H_2S. F functionalization and water cause an increase and decrease in the absolute adsorption energy（Ead） values of H_2S on the studied nanotubes,respectively. There are good linearity dependencies between Ead and orbital energy values of studied nanotubes. The Ead and orbital energy values of studied nanotubes can be considered as important parameters to propose suitable nanotubes with increased potential of H_2S adsorption.
In order to develop a sensor for the detection of toxic H_2S molecule,the interactions of C–NT and CSi–NT with H_2S molecule were investigated by density functional theory calculations. The effects of F functionalization and water on the adsorption of H_2S gas on C–NT and CSi–NT surfaces were investigated. The studied nanotubes can interact with the H_2S molecule effectively and so adsorptions of H_2S on studied nanotubes are exothermic and possible from the energetic viewpoint. Replacing the C atoms of C–NT with Si atoms may be a good strategy for improving the sensitivity of C–NT towards H_2S. F functionalization and water cause an increase and decrease in the absolute adsorption energy（Ead） values of H_2S on the studied nanotubes,respectively. There are good linearity dependencies between Ead and orbital energy values of studied nanotubes. The Ead and orbital energy values of studied nanotubes can be considered as important parameters to propose suitable nanotubes with increased potential of H_2S adsorption.
